5-fluoro-1,3-dimethyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indole

• ChemBase ID: 555976
• Molecular Formular: C19H18FN3O
• Molecular Mass: 323.3641232
• Monoisotopic Mass: 323.14339043
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C19H18FN3O/c1-12-15-9-14(20)6-7-17(15)22(2)18(12)19(24)23-10-13(11-23)16-5-3-4-8-21-16/h3-9,13H,10-11H2,1-2H3
• InChIKey: PHGGFLPAPFPNKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-1,3-dimethyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]-1H-indole
• IUPAC Traditional name: 5-fluoro-1,3-dimethyl-2-[3-(pyridin-2-yl)azetidine-1-carbonyl]indole
• Synonyms: 5-fluoro-1,3-dimethyl-2-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]-1H-indole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7429047
• LogD (pH = 7.4): 2.775446
• Log P: 2.7758782
• Molar Refractivity: 90.7689 cm^3
• Polarizability: 35.03288 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• H Acceptors: 2
• H Donor: 0
• Log P: 1.02
• LOG S: -1.13